[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate

C₂₀H₂₁NO₆S — CID 135051717

About [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate

[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate (PubChem CID 135051717) has the molecular formula C₂₀H₂₁NO₆S and a molecular weight of 403.46 g/mol. Its IUPAC name is [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate.

Molecular Properties

• Compound Name: [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate
• PubChem CID: 135051717
• Molecular Formula: C₂₀H₂₁NO₆S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.11
• IUPAC Name: [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate
• SMILES: C=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1C(OC(C)=O)OC(C)=O
• InChI: InChI=1S/C20H21NO6S/c1-5-17-18(20(26-14(3)22)27-15(4)23)7-6-8-19(17)21-28(24,25)16-11-9-13(2)10-12-16/h5-12,20-21H,1H2,2-4H3
• InChIKey: LPZWSZFPJCHXOB-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?

The IUPAC name of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate (CID 135051717) is [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate.

What is the SMILES notation for [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?

The canonical SMILES for [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate is C=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1C(OC(C)=O)OC(C)=O.

What is the InChIKey of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?

The InChIKey is LPZWSZFPJCHXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-5-17-18(20(26-14(3)22)27-15(4)23)7-6-8-19(17)21-28(24,25)16-11-9-13(2)10-12-16/h5-12,20-21H,1H2,2-4H3.

What are the key properties of [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate?

[acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate has a molecular weight of 403.46 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate is sourced from PubChem (CID 135051717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135051717 — identifiers, structure, computed properties (public domain)

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